[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate

C9H19ClO3S — CID 135043734

IUPAC[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
SMILESCCC[C@H](OS(C)(=O)=O)[C@@H](Cl)CCC
InChIInChI=1S/C9H19ClO3S/c1-4-6-8(10)9(7-5-2)13-14(3,11)12/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWBNUJGCTFSYXRL-IUCAKERBSA-N
MW242.77 g/mol
LogP2.54
Rot. Bonds7

About [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate

[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate (PubChem CID 135043734) has the molecular formula C9H19ClO3S and a molecular weight of 242.77 g/mol. Its IUPAC name is [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
PubChem CID135043734
Molecular FormulaC9H19ClO3S
Molecular Weight242.77 g/mol
Exact Mass242.07
IUPAC Name[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
SMILESCCC[C@H](OS(C)(=O)=O)[C@@H](Cl)CCC
InChIInChI=1S/C9H19ClO3S/c1-4-6-8(10)9(7-5-2)13-14(3,11)12/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWBNUJGCTFSYXRL-IUCAKERBSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methylheptan-3-yl methanesulfonate
CID 90755743
pentan-2-yl methanesulfonate
CID 12859934
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
1-chloro-1-methylsulfonylbutane
CID 105434642
1-methylsulfonyloxybutyl acetate
CID 141334009
3-methylpentan-2-yl methanesulfonate
CID 89448678
dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
CID 86606020
1-chloroheptan-2-yl methanesulfonate
CID 13226613
[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
CID 10926229
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate?
The IUPAC name of [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate (CID 135043734) is [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate?
The canonical SMILES for [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate is CCC[C@H](OS(C)(=O)=O)[C@@H](Cl)CCC.
What is the InChIKey of [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate?
The InChIKey is WBNUJGCTFSYXRL-IUCAKERBSA-N. The full InChI is InChI=1S/C9H19ClO3S/c1-4-6-8(10)9(7-5-2)13-14(3,11)12/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate?
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate has a molecular weight of 242.77 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-chlorooctan-4-yl] methanesulfonate is sourced from PubChem (CID 135043734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).